4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid

C21H19N3O5 — CID 39378283

IUPAC4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid
SMILESCOc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc(C(=O)O)cc3)nn1C)C2
InChIInChI=1S/C21H19N3O5/c1-24-19-14-10-17(29-3)16(28-2)9-12(14)8-15(19)18(23-24)20(25)22-13-6-4-11(5-7-13)21(26)27/h4-7,9-10H,8H2,1-3H3,(H,22,25)(H,26,27)
InChIKeySHVTYHBYKHNLRA-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.96
Rot. Bonds5

About 4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid

4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid (PubChem CID 39378283) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid
PubChem CID39378283
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid
SMILESCOc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc(C(=O)O)cc3)nn1C)C2
InChIInChI=1S/C21H19N3O5/c1-24-19-14-10-17(29-3)16(28-2)9-12(14)8-15(19)18(23-24)20(25)22-13-6-4-11(5-7-13)21(26)27/h4-7,9-10H,8H2,1-3H3,(H,22,25)(H,26,27)
InChIKeySHVTYHBYKHNLRA-UHFFFAOYSA-N
XLogP2.96
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-dimethoxy-1-methyl-N-(4-propan-2-ylphenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39378410
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39335358
1-(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)piperidine-4-carboxamide
CID 39337219
(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazol-3-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 39309736
methyl 2-[(6,7-dimethoxy-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]acetate
CID 29132718
1-(4-bromophenyl)-6,7-dimethoxy-N-(1,2-oxazol-3-yl)-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39313095
methyl 1-(4-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 45494711
1-(3-chlorophenyl)-6,7-dimethoxy-N-(2-morpholin-4-ylethyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39034106
methyl 1-(2-chlorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 45491768
4-[[4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid
CID 108798433
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39038738
8-chloro-N-(3,5-dimethoxyphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 53000429

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid (CID 39378283) is 4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid is COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc(C(=O)O)cc3)nn1C)C2.
What is the InChIKey of 4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid?
The InChIKey is SHVTYHBYKHNLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-24-19-14-10-17(29-3)16(28-2)9-12(14)8-15(19)18(23-24)20(25)22-13-6-4-11(5-7-13)21(26)27/h4-7,9-10H,8H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid?
4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid has a molecular weight of 393.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 39378283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).